ethyl 4-[(4-chlorophenyl)methyl]-1-(oxolane-3-carbonyl)piperidine-4-carboxylate

• ChemBase编号: 624701
• 分子式: C20H26ClNO4
• 平均质量: 379.87774
• 单一同位素质量: 379.155036
• SMILES: C(=O)(N1CCC(C(=O)OCC)(Cc2ccc(Cl)cc2)CC1)C1COCC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)C1COCC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H26ClNO4/c1-2-26-19(24)20(13-15-3-5-17(21)6-4-15)8-10-22(11-9-20)18(23)16-7-12-25-14-16/h3-6,16H,2,7-14H2,1H3
• InChIKey: YYFBOBKHSRIMHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-chlorophenyl)methyl]-1-(oxolane-3-carbonyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-chlorophenyl)methyl]-1-(oxolane-3-carbonyl)piperidine-4-carboxylate
• 别名: ethyl 4-(4-chlorobenzyl)-1-(tetrahydro-3-furanylcarbonyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8636525
• LogD (pH = 7.4): 2.8636527
• Log P: 2.8636527
• 摩尔折射率: 100.1564 cm^3
• 极化性: 39.216274 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.6
• LOG S: -2.25
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4